GENERAL INFO

Title: 000157325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -918.768270882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9962 -0.3074 -2.3552 4.6488

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5885 -111.1678 -127.4178 2.4894 -7.6121 -9.5014

JOB |

Energies

Energy Value Units
SCF Done: -918.768268229 Eh
Zero-point correction 0.270642 Eh
Thermal correction to Energy 0.286962 Eh
Thermal correction to Enthalpy 0.287906 Eh
Thermal correction to Gibbs Free Energy 0.227097 Eh
Sum of electronic and zero-point Energies -918.497626 Eh
Sum of electronic and thermal Energies -918.481306 Eh
Sum of electronic and thermal Enthalpies -918.480362 Eh
Sum of electronic and thermal Free Energies -918.541172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9818 0.3028 -2.3799 4.6487

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0575 -111.2023 -127.4547 2.8050 7.1916 9.3955

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